CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16557 (5723)

Formula C₁₅H₁₀O₁₆S₃

MW 542.41

InChIKey WWSKELVNYRIPTL-OUPXVBTDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 16

HB_Donor 5

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -4.1

logP 3.6584

PSA 286.61

MR 108.628

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -578.84399

PM7_Total_Energy_ev -7231.0792

PM7_Electronic_Energy_ev -57417.79477

PM7_Dipole_Debye 8.08363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.987

PM7_LUMO_Energy_ev -1.738

PM7_COSMO_Area_square_ang 402.91

PM7_COSMO_Volue_cubic_ang 477.92

PM7_Electron_Affinity_ev 1.738

PM7_Ionization_Energy_ev 9.987

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -5.8625

PM7_Electronigativity_ev 5.8625

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 4.166433052491211

OPENEYE_Name [2-hydroxy-5-(5-hydroxy-4-oxo-3,7-disulfooxy-chromen-2-yl)phenyl] hydrogen sulfate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O

Canonical_SMILES Oc1ccc(cc1OS(=O)(=O)O)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O)O)OS(=O)(=O)O

InChI 1/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/f/h19,22,25H

InChI_3D 1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)

AuxInfo 1/1/N:1,2,3,5,4,6,11,9,12,10,8,7,14,13,15,24,25,16,19,20,27,17,18,26,21,22,28,23,30,29,31,33,32,34/E:(19,20,21)(22,23,24)(25,26,27)/F:1,2,3,5,4,6,11,9,12,10,8,7,14,13,15,24,25,16,27,19,20,26,17,18,28,21,22,23,30,29,31,33,32,34/E:(20,21)(23,24)(26,27)/CRV:32.6,33.6,34.6/rA:44nCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOSSSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;;;;;s8s13;s9;s12;;;;s10;s11;s15;d17d18s26s29;d19d20s27s30;d21d22s28s31;s1;s2;s3;s4;s5;s24;s25;s26;s27;s28;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;-1.8801,.509,0;-2.8853,2.2381,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;7.6015,-1.3817,0;-3.2472,.871,0;4.9839,-2.8826,0;7.6033,.6183,0;-1.5182,1.8762,0;4.9893,-.8827,0;7.6024,-.3817,0;-2.3827,1.3736,0;4.9866,-1.8826,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;1.3004,-1.748,0;7.1683,-1.6313,0;-3.2457,.371,0;4.5503,-3.1315,0;

Duplicates ChEBI16557

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16557.sdf

Formula	C₁₅H₁₀O₁₆S₃
MW	542.41
InChIKey	WWSKELVNYRIPTL-OUPXVBTDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	16
HB_Donor	5
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-4.1
logP	3.6584
PSA	286.61
MR	108.628
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-578.84399
PM7_Total_Energy_ev	-7231.0792
PM7_Electronic_Energy_ev	-57417.79477
PM7_Dipole_Debye	8.08363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.987
PM7_LUMO_Energy_ev	-1.738
PM7_COSMO_Area_square_ang	402.91
PM7_COSMO_Volue_cubic_ang	477.92
PM7_Electron_Affinity_ev	1.738
PM7_Ionization_Energy_ev	9.987
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-5.8625
PM7_Electronigativity_ev	5.8625
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	4.166433052491211
OPENEYE_Name	[2-hydroxy-5-(5-hydroxy-4-oxo-3,7-disulfooxy-chromen-2-yl)phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
Canonical_SMILES	Oc1ccc(cc1OS(=O)(=O)O)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O)O)OS(=O)(=O)O
InChI	1/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/f/h19,22,25H
InChI_3D	1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)
AuxInfo	1/1/N:1,2,3,5,4,6,11,9,12,10,8,7,14,13,15,24,25,16,19,20,27,17,18,26,21,22,28,23,30,29,31,33,32,34/E:(19,20,21)(22,23,24)(25,26,27)/F:1,2,3,5,4,6,11,9,12,10,8,7,14,13,15,24,25,16,27,19,20,26,17,18,28,21,22,23,30,29,31,33,32,34/E:(20,21)(23,24)(26,27)/CRV:32.6,33.6,34.6/rA:44nCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOSSSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;;;;;s8s13;s9;s12;;;;s10;s11;s15;d17d18s26s29;d19d20s27s30;d21d22s28s31;s1;s2;s3;s4;s5;s24;s25;s26;s27;s28;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;6.6024,-.3808,0;8.6024,-.3826,0;-1.8801,.509,0;-2.8853,2.2381,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;7.6015,-1.3817,0;-3.2472,.871,0;4.9839,-2.8826,0;7.6033,.6183,0;-1.5182,1.8762,0;4.9893,-.8827,0;7.6024,-.3817,0;-2.3827,1.3736,0;4.9866,-1.8826,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;1.3004,-1.748,0;7.1683,-1.6313,0;-3.2457,.371,0;4.5503,-3.1315,0;
Duplicates	ChEBI16557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16557.sdf